Related papers: Energy density in density functional theory: Appli…
The effects of quantum fluctuations in fields confined by background configurations may be simply and transparently computed using the Green's function approach pioneered by Schwinger. Not only can total energies and surface forces be…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Energy density and energy flux was introduced along Takesue's method. Particle energies were localized at particle positions using Dirac delta function. The energy density was connected with the energy flux by continuity equation. New…
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…
The local Casimir energy density and the global Casimir energy for a massless scalar field associated with a $\lambda\delta$-function potential in a 3+1 dimensional circular cylindrical geometry are considered. The global energy is examined…
In a large class of factorizing scattering models, we construct candidates for the local energy density on the one-particle level starting from first principles, namely from the abstract properties of the energy density. We find that the…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We show that within the framework of a simple local nuclear energy density functional (EDF), one can describe accurately the one-- and two--nucleon separation energies of semi--magic nuclei. While for the normal part of the EDF we use…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations and on thermodynamic and/or structural observables from…
The potential energy formulation and deep learning are merged to solve partial differential equations governing the deformation in hyperelastic and viscoelastic materials. The presented deep energy method (DEM) is self-contained and…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Binding energy of symmetric nuclear matter can be accessed straightforwardly with the textbook mass-formula and a sample of nuclear masses. We show that, with a minimally modified formula (along the lines of the droplet model), the symmetry…